(8-Acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
| Internal ID | 1d6ec08d-1941-415c-baa1-e25d936b0efb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CC(=O)N1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC |
| SMILES (Isomeric) | CC(=O)N1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC |
| InChI | InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3 |
| InChI Key | HZEOENYXYFFKIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO5 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Convolicine |
| N-acetyl convolicine |
| (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate |
| HZEOENYXYFFKIU-UHFFFAOYSA-N |
| DTXSID501345715 |
| MFCD03803741 |
| AKOS001659568 |
| SR-01000081801 |
| SR-01000081801-1 |
| 3,4-Dimethoxy-benzoic acid 8-acetyl-8-aza-bicyclo[3.2.1]oct-3-yl ester |
![2D Structure of (8-Acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8-acetyl-8-azabicyclo321octan-3-yl-34-dimethoxybenzoate.jpg "2D Structure of (8-Acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8520 | 85.20% |
| Caco-2 | + | 0.7735 | 77.35% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6920 | 69.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6394 | 63.94% |
| BSEP inhibitior | - | 0.5294 | 52.94% |
| P-glycoprotein inhibitior | - | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.5491 | 54.91% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.8756 | 87.56% |
| CYP2C9 inhibition | - | 0.6742 | 67.42% |
| CYP2C19 inhibition | - | 0.7206 | 72.06% |
| CYP2D6 inhibition | - | 0.7200 | 72.00% |
| CYP1A2 inhibition | - | 0.7953 | 79.53% |
| CYP2C8 inhibition | + | 0.5490 | 54.90% |
| CYP inhibitory promiscuity | - | 0.8129 | 81.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.8356 | 83.56% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8129 | 81.29% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5588 | 55.88% |
| Acute Oral Toxicity (c) | III | 0.6838 | 68.38% |
| Estrogen receptor binding | - | 0.5627 | 56.27% |
| Androgen receptor binding | - | 0.6240 | 62.40% |
| Thyroid receptor binding | - | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | - | 0.5760 | 57.60% |
| Aromatase binding | - | 0.6125 | 61.25% |
| PPAR gamma | - | 0.6064 | 60.64% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7066 | 70.66% |
| Fish aquatic toxicity | + | 0.8350 | 83.50% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.37% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.52% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.79% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.53% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.42% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.15% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.92% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.34% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.75% | 98.95% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 83.16% | 94.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.62% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.21% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.46% | 97.14% |
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compound!
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| PubChem | 3788763 |
| LOTUS | LTS0066305 |
| wikiData | Q105035634 |